Polyad quantum numbers and multiple resonances in anharmonic vibrational studies of polyatomic molecules

Journal of Chemical Physics

Volumn 139, Issue 18, 2013, Pages

  Krasnoshchekov, Sergey V ^a   Stepanov, Nikolay F ^a  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC VIBRATIONS; LINEAR COMBINATIONS; MATRIX REPRESENTATION; MULTIPLE RESONANCES; NONNEGATIVE INTEGERS; POLYATOMIC MOLECULES; SYSTEMATIC IDENTIFICATION; VIBRATIONAL QUANTUM NUMBER;

HAMILTONIANS; MOLECULES; RESONANCE;

QUANTUM THEORY;

EID: 84903363929     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4829143     Document Type: Article

References (96)

1. G. Herzberg, Infrared and Raman Spectra (Van Nostrand, New York, 1950).
2. B. R. Henry, J. Phys. Chem. 80, 2160 (1976). 10.1021/j100561a004
3. B. R. Henry, Acc. Chem. Res. 10, 207 (1977). 10.1021/ar50114a003
4. C. Jaffé and P. Brumer, J. Chem. Phys. 73, 5646 (1980). 10.1063/1.440041
5. M. S. Child and L. Halonen, Adv. Chem. Phys. 57, 1 (1984). 10.1002/9780470142813.ch1
6. B. R. Henry, Acc. Chem. Res. 20, 429 (1987). 10.1021/ar00144a001
7. M. M. Law and J. L. Duncan, Mol. Phys. 93, 821 (1998). 10.1080/002689798168835
8. J. P. Rose and M. E. Kellman, J. Chem. Phys. 105, 7348 (1996). 10.1063/1.472593
9. M. E. Kellmann, J. P. Rose, and V. Tyng, Eur. Phys. J. D 14, 225 (2001). 10.1007/s100530170220
10. C. Jung and H. S. Taylor, J. Phys. Chem. A 111, 3047 (2007). 10.1021/jp066741p
11. M. E. Kellman, in Molecular Dynamics and Spectroscopy by Stimulated Emission Pumping, Advanced Series in Physical Chemistry Vol. 4, edited by, H.-L. Dai, and, R. W. Field, (World Scientific Publishing, 1995), Chap., pp. 943-997.
12. L. E. Fried and G. S. Ezra, J. Chem. Phys. 86, 6270 (1987). 10.1063/1.452464
13. E. L. Sibert III, J. Chem. Phys. 88, 4378 (1988). 10.1063/1.453797
14. M. E. Kellman, J. Chem. Phys. 93, 6630 (1990). 10.1063/1.458930
15. M. E. Kellman and G. Chen, J. Chem. Phys. 95, 8671 (1991). 10.1063/1.461251
16. M. E. Kellman, Annu. Rev. Phys. Chem. 46, 395 (1995). 10.1146/annurev.pc.46.100195.002143
17. W. F. Polik and J. R. van Ommen, in Highly Excited Molecules: Relaxation, Reaction, and Structure, ACS Symposium Series No. 678, edited by, A. S. Mullin, and, G. C. Schatz, (American Chemical Society, Washington, DC, 1997), pp. 51-68.
18. H. Ishikawa, R. W. Field, S. C. Farantos, M. Joyeux, J. Koput, C. Beck, and R. Schinke, Annu. Rev. Phys. Chem. 50, 443 (1999). 10.1146/annurev.physchem. 50.1.443
19. M. E. Kellman and V. Tyng, Acc. Chem. Res. 40, 243 (2007). 10.1021/ar000153r
20. S. C. Farantos, R. Schinke, H. Guo, and M. Joyeux, Chem. Rev. 109, 4248 (2009). 10.1021/cr900069m
21. M. Herman and D. S. Perry, Phys. Chem. Chem. Phys. 15, 9970 (2013). 10.1039/c3cp50463h
22. H.-R. Dübal and M. Quack, Mol. Phys. 53, 257 (1984). 10.1080/00268978400102271
23. A. Amrein, H.-R. Dübal, and M. Quack, Mol. Phys. 56, 727 (1985). 10.1080/00268978500102671
24. C. Iung, F. Ribeiro and E. L. Sibert III, J. Phys. Chem. A 110, 5420 (2006). 10.1021/jp056937+
25. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra (McGraw-Hill, London, 1955).
26. L. Halonen and T. Carrington Jr., J. Chem. Phys. 88, 4171 (1988). 10.1063/1.453824
27. J. M. Bowman, T. Carrington, and H.-D. Meyer, Mol. Phys. 106, 2145 (2008). 10.1080/00268970802258609
28. A. G. Császár, C. Fabri, T. Szidarovszky, E. Matyus, T. Furtenbacher, and G. Czako, Phys. Chem. Chem. Phys. 14, 1085 (2012). 10.1039/c1cp21830a
29. H. H. Nielsen, Rev. Mod. Phys. 23, 90 (1951). 10.1103/RevModPhys.23.90
30. H. H. Nielsen, in Encyclopedia of Physics, edited by, S. Flügge, (Springer-Verlag, Berlin, 1959), Vol. XXXVII/1, pp. 173-313.
31. G. Amat, H. H. Nielsen, and G. Tarrago, Rotation-Vibration of Polyatomic Molecules (Marcel Dekker, New York, 1971).
32. I. M. Mills, in Molecular Spectroscopy: Modern Research, edited by, K. N. Rao, and, C. W. Mattheus, (Academic, New York, 1972), pp. 115-140.
33. S. Califano, Vibrational States (Wiley, London, 1976), pp. 266-302.
34. D. Papoušek and M. R. Aliev, Molecular Vibrational/Rotational Spectra (Academia, Prague, 1982).
35. Yu. S. Makushkin and V. G. Tyuterev, Perturbation Methods and Effective Hamiltonians in Molecular Spectroscopy (Nauka, Novosibirsk, 1984).
36. M. R. Aliev and J. K. G. Watson, in Molecular Spectroscopy: Modern Research, edited by, K. Narahari Rao, (Academic Press, New York, 1985), Vol. III, Chap., pp. 1-67.
37. K. Sarka and J. Demaison, in Computational Molecular Spectroscopy, edited by, P. Jensen, and, P. R. Bunker, (John Wiley Sons Ltd., New York, 2000), Chap., pp. 255-303.
38. M. Joyeux and D. Sugny, Can. J. Phys. 80, 1459 (2002). 10.1139/p02-075
39. V. Barone, J. Chem. Phys. 122, 014108 (2005). 10.1063/1.1824881
40. J. Bloino and V. Barone, J. Chem. Phys. 136, 124108 (2012). 10.1063/1.3695210
41. R. D. Amos, N. C. Handy, W. H. Green, D. Jayatilaka, and A. Willetts, J. Chem. Phys. 95, 8323 (1991). 10.1063/1.461259
42. B. T. Darling and D. M. Dennison, Phys. Rev. 57, 128 (1940). 10.1103/PhysRev.57.128
43. K. K. Lehmann, Mol. Phys. 66, 1129 (1989). 10.1080/00268978900100751
44. J. M. L. Martin and P. R. Taylor, Spectrochim. Acta A 53, 1039 (1997). 10.1016/S1386-1425(96)01869-0
45. V. Hänninen and L. Halonen, Mol. Phys. 101, 2907 (2003). 10.1080/00268970310001598740
46. D. A. Matthews, J. Vásquez, and J. F. Stanton, Mol. Phys. 105, 2659 (2007). 10.1080/00268970701618424
47. A. M. Rosnik and W. F. Polik, " VPT2+K spectroscopic constants and matrix elements of the transformed vibrational Hamiltonian of a polyatomic molecule with resonances using Van Vleck perturbation theory.," Mol. Phys. (published online).
48. E. L. Sibert III, Int. Rev. Phys. Chem. 9, 1 (1990). 10.1080/ 01442359009353236
49. Y. Pak, E. L. Sibert III, and R. C. Woods, J. Chem. Phys. 107, 1717 (1997). 10.1063/1.474613
50. S. G. Ramesh and E. L. Sibert III, J. Chem. Phys. 120, 11011 (2004). 10.1063/1.1738643
51. H. Primas, Helv. Phys. Acta 34, 331 (1961).
52. H. Primas, Rev. Mod. Phys. 35, 710 (1963). 10.1103/RevModPhys.35.710
53. V. G. Tyuterev and V. I. Perevalov, Chem. Phys. Lett. 74, 494 (1980). 10.1016/0009-2614(80)85260-2
54. S. V. Krasnoshchekov, E. V. Isayeva, and N. F. Stepanov, J. Phys. Chem. A 116, 3691 (2012). 10.1021/jp211400w
55. M. P. Jacobson, C. Jung, H. S. Taylor, and R. W. Field, J. Chem. Phys. 111, 600 (1999). 10.1063/1.479341
56. R. Jost, M. Joyeux, S. Skokov, and J. Bowman, J. Chem. Phys. 111, 6807 (1999). 10.1063/1.479974
57. M. Joyeux, D. Sugny, M. Lombardi, R. Jost, R. Schinke, S. Skokov, and J. Bowman, J. Chem. Phys. 113, 9610 (2000). 10.1063/1.1321031
58. M. Joyeux, D. Sugny, V. Tyng, M. E. Kellman, H. Ishikawa, R. W. Field, C. Beck, and R. Schinke, J. Chem. Phys. 112, 4162 (2000). 10.1063/1.481001
59. I. N. Kozin, D. A. Sadovskií, and B. I. Zhilinskií, Spectrochim. Acta A 61, 2867 (2005). 10.1016/j.saa.2004.10.039
60. H. Crogman, V. Boudon, and D. A. Sadovskií, Eur. Phys. J. D 42, 61 (2007). 10.1140/epjd/e2007-00011-3
61. C. Jung, H. S. Taylor, and E. L. Sibert III, J. Phys. Chem. A 110, 5317 (2006). 10.1021/jp055679d
62. J. M. L. Martin, T. J. Lee, P. R. Taylor, and J.-P. François, J. Chem. Phys. 103, 2589 (1995). 10.1063/1.469681
63. S. A. Burikov, T. A. Dolenko, and D. M. Karpov, Opt. Spectrosc. 109, 272 (2010). 10.1134/S0030400X10080205
64. F. W. Birss and J. H. Choi, Phys. Rev. A 2, 1228 (1970). 10.1103/PhysRevA.2.1228
65. A. Matamala-Vásquez, Int. J. Quant. Chem. 68, 79 (1998). 10.1002/(SICI)1097-461X(1998)68:2<79::AID-QUA1>3.0.CO;2-U
66. A. G. Császár, Wiley Interdisc. Rev. Comput. Mol. Sci. 2, 273 (2012). 10.1002/wcms.75
67. M. R. Aliev and V. T. Alexanyan, Opt. Spektrosk. 24, 520 (1968) (in Russian).
68. S. V. Krasnoshchekov, V. V. Nechayev, E. V. Isayeva, and N. F. Stepanov, Moscow Univ. Chem. Bull. (Engl. Transl.) 65, 19 (2010). 10.3103/ S0027131410010025
69. E. Fermi, Z. Phys. 71, 250 (1931). 10.1007/BF01341712
70. P. Geerlings, D. Berckmans, and H. P. Figeys, J. Mol. Struct. 57, 283 (1979). 10.1016/0022-2860(79)80254-9
71. J. Monecke, J. Raman Spectrosc. 18, 477 (1987). 10.1002/jrs.1250180705
72. K. M. Kuhler and D. G. Truhlar, J. Chem. Phys. 104, 4664 (1996). 10.1063/1.471161
73. M. M. Law and J. L. Duncan, Chem. Phys. Lett. 212, 172 (1993). 10.1016/0009-2614(93)87126-N
74. J. Vásquez and J. F. Stanton, Mol. Phys. 105, 101 (2007). 10.1080/00268970601135784
75. S. V. Krasnoshchekov and N. F. Stepanov, Russ. J. Phys. Chem. A 82, 592 (2008). 10.1134/S0036024408040158
76. D. A. Matthews and J. F. Stanton, Mol. Phys. 107, 213 (2009). 10.1080/00268970902769463
77. S. V. Krasnoshchekov, E. V. Isayeva, and N. F. Stepanov, Proceedings of the 24th Austin Symposium on Molecular Structure, Dallas, 3-6 March, 2012.
78. S. V. Krasnoshchekov, A. V. Abramenkov, Yu. N. Panchenko, V. K. Matveev, and Yu. A. Pentin, Moscow Univ. Chem. Bull. (Engl. Transl.) 65, 357 (1984).
79. D. Begue, P. Carbonniere, and C. Pouchan, J. Phys. Chem. A 109, 4611 (2005). 10.1021/jp0406114
80. C. Puzzarini, M. Biczysko, and V. Barone, J. Chem. Theory Comput. 7, 3702 (2011). 10.1021/ct200552m
81. S. V. Krasnoshchekov, N. C. Craig, and N. F. Stepanov, J. Phys. Chem. A 117, 3041 (2013). 10.1021/jp311398z
82. J. Tennyson, N. F. Zobov, R. Williamson, O. L. Polyansky, and P. F. Bernath, J. Phys. Chem. Ref. Data 30, 735 (2001). 10.1063/1.1364517
83. D. E. Reisner, R. W. Field, J. L. Kinsey, and H.-L. Dai, J. Chem. Phys. 80, 5968 (1984). 10.1063/1.446677
84. E. L. Sibert III, J. Chem. Phys. 90, 2672 (1989). 10.1063/1.455965
85. A. B. McCoy, D. C. Burleigh, and E. L. Sibert III, J. Chem. Phys. 95, 7449 (1991). 10.1063/1.461371
86. R. J. Bouwens, J. A. Hammerschmidt, M. M. Grzeskowiak, T. A. Stegink, P. M. Yorba, and W. F. Polik, J. Chem. Phys. 104, 460 (1996). 10.1063/1.470844
87. D. C. Burleigh, A. B. McCoy, and E. L. Sibert III, J. Chem. Phys. 104, 480 (1996). 10.1063/1.471531
88. A. Yachmenev, S. N. Yurchenko, P. Jensen, and W. Thiel, J. Chem. Phys. 134, 244307 (2011). 10.1063/1.3599927
89. D. van Lerberghe, I. J. Wright, and J. L. Duncan, J. Mol. Spectrosc. 42, 251 (1972). 10.1016/0022-2852(72)90082-3
90. J. L. Duncan and E. Hamilton, J. Mol. Struct.: THEOCHEM 76, 65 (1981). 10.1016/0166-1280(81)85114-7
91. I. Cauuet, J. Walrand, G. Blanquet, A. Valentin, L. Henry, Ch. Lambeau, M. de Vleschouwer, and A. Fayt, J. Mol. Spectrosc. 139, 191 (1990). 10.1016/0022-2852(90)90251-K
92. J. M. L. Martin and P. R. Taylor, Chem. Phys. Lett. 248, 336 (1996). 10.1016/0009-2614(95)01353-9
93. R. Georges, M. Bach, and M. Herman, Mol. Phys. 97, 279 (1999). 10.1080/00268979909482829
94. O. Christiansen and J. M. Luis, Int. J. Quant. Chem. 104, 667 (2005). 10.1002/qua.20615
95. G. M. A. Lorono, V. Boudon, M. Loete, M. Rotger, M. T. Bourgeois, K. Didriche, M. Herman, V. A. Kapitanov, Y. N. Ponomarev, A. A. Solodov, A. M. Solodov, and T. M. Petrova, J. Quant. Spectrosc. Radiat. Transf. 111, 2265 (2010). 10.1016/j.jqsrt.2010.04.010
96. G. Avila and T. Carrington, J. Chem. Phys. 135, 064101 (2011). 10.1063/1.3617249